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3,4-dimetil-5-pentyl-5H-furan-2-one
PHCD compound ID : 4283
Chemical Names :
3,4-dimetil-5-pentyl-5H-furan-2-one
Molecular Formula : C11H18O2
Molecular Weight : 182.13068
More Details :
Names & Synonyms: 3,4-dimethyl-2-pentyl-2H-furan-5-one , 2-amyl-3,4-dimethyl-2H-furan-5-one
Smiles: CCCCC[C@H]1OC(=O)C(=C1C)C
InChi : InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3/t10-/m1/s1
InChi Key : InChIKey=LRKURLXWGJNWOJ-SNVBAGLBSA-N
PubChem ID : 13192443
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.082169
Hydrogen bond donor count : 0 Electric dipole moment : 5.272
XLogP : 2.931 VDW volume : 198.763367
Molecular weight : 182.13068 HOMO-LUMO gap : 9.885000
Herb list :
Refrences & Litretures:
  
617.      Journal:'Bull Environ Contam Toxicol'      Year:'2012'      Volume:'88'      Page:'666'      DOI:'10.1007/s00128-012-0535-9'      Title:'Chemical Composition and In Vitro Cytotoxic, Genotoxic Effects of Essential Oil from Urtica dioica L'
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